1-(4-fluorophenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]cyclopropane-1-carboxamide

• ChemBase ID: 860995
• Molecular Formular: C20H23FN2OS
• Molecular Mass: 358.4728232
• Monoisotopic Mass: 358.15151259
• SMILES: C1(C(=O)NC2CN(Cc3sccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C20H23FN2OS/c21-16-7-5-15(6-8-16)20(9-10-20)19(24)22-17-3-1-11-23(13-17)14-18-4-2-12-25-18/h2,4-8,12,17H,1,3,9-11,13-14H2,(H,22,24)
• InChIKey: NNPUDFGWAJQVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-(4-fluorophenyl)-N-[1-(2-thienylmethyl)-3-piperidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5093533
• LogD (pH = 7.4): 3.2670681
• Log P: 3.9272678
• Molar Refractivity: 98.307 cm^3
• Polarizability: 37.92124 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -4.2
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5